(1-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(1-sulfamoylazetidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C22H33N3O8S2 — CID 53356944

IUPAC(1-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(1-sulfamoylazetidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C3(C)CCCCC3)=C(SC3CN(S(N)(=O)=O)C3)[C@H](C)[C@H]12
InChIInChI=1S/C22H33N3O8S2/c1-12-16-15(13(2)26)19(27)25(16)17(18(12)34-14-9-24(10-14)35(23,30)31)20(28)32-11-33-21(29)22(3)7-5-4-6-8-22/h12-16,26H,4-11H2,1-3H3,(H2,23,30,31)/t12-,13-,15-,16-/m1/s1
InChIKeyBRTDUFPLLDBMBA-RRCSTGOVSA-N
MW531.65 g/mol
LogP0.69
Rot. Bonds8

About (1-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(1-sulfamoylazetidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(1-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(1-sulfamoylazetidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 53356944) has the molecular formula C22H33N3O8S2 and a molecular weight of 531.65 g/mol. Its IUPAC name is (1-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(1-sulfamoylazetidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(1-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(1-sulfamoylazetidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID53356944
Molecular FormulaC22H33N3O8S2
Molecular Weight531.65 g/mol
Exact Mass531.17
IUPAC Name(1-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(1-sulfamoylazetidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C3(C)CCCCC3)=C(SC3CN(S(N)(=O)=O)C3)[C@H](C)[C@H]12
InChIInChI=1S/C22H33N3O8S2/c1-12-16-15(13(2)26)19(27)25(16)17(18(12)34-14-9-24(10-14)35(23,30)31)20(28)32-11-33-21(29)22(3)7-5-4-6-8-22/h12-16,26H,4-11H2,1-3H3,(H2,23,30,31)/t12-,13-,15-,16-/m1/s1
InChIKeyBRTDUFPLLDBMBA-RRCSTGOVSA-N
XLogP0.69
TPSA156.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

cyclohexyloxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(5-oxopyrrolidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154479871
2,2-dimethylpropanoyloxymethyl (4R,5S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 155928586
2,2-dimethylpropanoyloxymethyl (4S,5R,6R)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 124930949
2,2-dimethylpropanoyloxymethyl (5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 134694897
(4-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11570133
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CID 85041477
(4R,5S,6S)-3-(1-cyclohexylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261106
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CID 58266296
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CID 24783784
(4R,5S,6S)-3-(1-cyclopentylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261039
(4-nitrophenyl)methyl (4R,5S,6S)-3-(1,2,3,5,6,7-hexahydropyrazolo[1,2-a][1,2,4]triazol-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrochloride
CID 10152665

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(1-sulfamoylazetidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (1-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(1-sulfamoylazetidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 53356944) is (1-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(1-sulfamoylazetidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (1-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(1-sulfamoylazetidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (1-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(1-sulfamoylazetidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C3(C)CCCCC3)=C(SC3CN(S(N)(=O)=O)C3)[C@H](C)[C@H]12.
What is the InChIKey of (1-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(1-sulfamoylazetidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is BRTDUFPLLDBMBA-RRCSTGOVSA-N. The full InChI is InChI=1S/C22H33N3O8S2/c1-12-16-15(13(2)26)19(27)25(16)17(18(12)34-14-9-24(10-14)35(23,30)31)20(28)32-11-33-21(29)22(3)7-5-4-6-8-22/h12-16,26H,4-11H2,1-3H3,(H2,23,30,31)/t12-,13-,15-,16-/m1/s1.
What are the key properties of (1-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(1-sulfamoylazetidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(1-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(1-sulfamoylazetidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 531.65 g/mol, XLogP of 0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexanecarbonyl)oxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(1-sulfamoylazetidin-3-yl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 53356944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).